Principal Investigator


Shuxia Tao is an Associate Professor of Computational Materials Physics in the Department of Applied Physics at Eindhoven University of Technology (TU/e). Her research investigates the interactions between electrons and ions and how these dynamics determine the properties of materials and their responses to external stimuli, such as light and temperature. She specializes in multiscale modeling of energy and optoelectronic materials, simulating the growth of nanomaterials, and developing methods for understanding light-matter interactions.

Her primary research goal is to design and optimize novel materials to enhance their efficiency in converting and storing energy and information. Her interests focus on materials such as halide perovskites and complex oxides and nitrides. The intricate interplay between their optoelectronic and ionic properties facilitates a range of significant applications including photovoltaics, light-emitting diodes, photodetectors, photocatalysis, and various quantum applications. This is achieved by manipulating the interactions among light, charge, and spin.

Before her current role, Shuxia Tao engaged in computational materials design for various applications, including catalysis during her master thesis at Nankai University in China (2006-2007), batteries in her PhD thesis at the Department of Chemistry and Chemical Engineering at TU/e (2007-2011), and photodetectors in a postdoctoral project at NIKHEF in Amsterdam (2013-2016).

Shuxia has been honored with three prestigious personal grants: the Computational Science for Energy Research tenure track fellowship (2016), the NWO START-UP award (2019), and the NWO VIDI grant (2022). She has authored and co-authored over 90 peer-reviewed publications and has delivered more than 40 invited lectures and presentations at national and international institutes and conferences within the fields of theoretical and computational chemistry, physics, and materials science.

Shuxia is a mother of two. In her leisure time, she takes pleasure in traveling and savoring authentic cuisine from around the globe, whether it’s in far-off destinations or close to home.

Publications: # equal contribution, * corresponding author

Selected recent publications:

  1. S Apergi, G Brocks, S Tao*, Calculating the Circular Dichroism of Chiral Halide Perovskites: A Tight-Binding Approach, Journal of Physical Chemistry Letters 14, 11565-11572 (2023).
  2. M. Pols, V. Brouwers, S. Calero, S. Tao*, How Fast Do Defects Migrate in Halide Perovskites: Insights From On‑the‑Fly Machine‑Learned Force Fields, Chemical Communications, 59 (31), 4660-4663 (2023).
  3. Z. Chen, H. Xue, G. Brocks, P. Bobbert*, S. Tao*, Thermodynamic origin of the photostability of the two-dimensional perovskite PEA2Pb(I1–xBrx)4, ACS Energy Letters 8, 943-949 (2023).
  4. H. Xue, G. Brocks, S. Tao*, Intrinsic defects in primary halide perovskites: A first-principles study of the thermodynamic trends, Physical Review Materials, 6, 055402 (2022).
  5. Z. Chen, G. Brocks, S. Tao*, P. Bobbert*, Unified theory for light-induced halide segregation in mixed halide perovskites, Nature Communications, 12, 2687(2021).
  6. M. Pols, J.M. Vicent-Luna, I.A.W. Filot, A.C.T. van Duin, S. Tao*, Atomistic insights into the degradation of inorganic halide perovskite CsPbI3: a reactive force field molecular dynamics study, Journal of Physical Chemistry Letters, 10.1021 (2021).
  7. Y. Guo, S. Apergi, N. Li, M. Chen, C. Yin, Z. Yuan, F. Gao, F. Xie, G. Brocks, S. Tao*, N. Zhao*, Phenylalkylammonium passivation enables perovskite light emitting diodes with record high-radiance operational lifetime: the chain length matters, Nature Communications, 12:644 (2021).
  8. M. Qin, H. Xue, H. Zhang, H. Hu, K. Liu, Y. Li, Z. Qin, J. Ma, H. Zhu, K. Yan, G. Fang, G. Li, U.S. Jeng, G. Brocks, S. Tao*, X. Lu*, Precise control of perovskite crystallization kinetics via sequential A-site doping, Advanced Materials, 2004630 (2020).
  9. N. Li#, S. Tao#, G. Brocks, Q. Chen, H. Zhou at al., Immobilizing cations and anions for stable halide perovskite solar cells through chemical bonding enhancement with fluorides, Nature Energy, 4, 408 (2019).
  10. S. Tao*, I. Schmidt, G. Brocks, J. Jiang, I. Tranca, K. Meerholz, S. Olthof*, Absolute energy level positions in tin and lead halide perovskites, Nature Communications, 10, 2560 (2019).

For full list of publications, please visit my Google Scholar.